4-(2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)benzonitrile

C14H9N3O2S — CID 115285684

IUPAC4-(2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)NC(c3cccs3)C2=O)cc1
InChIInChI=1S/C14H9N3O2S/c15-8-9-3-5-10(6-4-9)17-13(18)12(16-14(17)19)11-2-1-7-20-11/h1-7,12H,(H,16,19)
InChIKeyWFDHTSSHMDJHCL-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.42
Rot. Bonds2

About 4-(2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)benzonitrile

4-(2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)benzonitrile (PubChem CID 115285684) has the molecular formula C14H9N3O2S and a molecular weight of 283.31 g/mol. Its IUPAC name is 4-(2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)benzonitrile
PubChem CID115285684
Molecular FormulaC14H9N3O2S
Molecular Weight283.31 g/mol
Exact Mass283.04
IUPAC Name4-(2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)NC(c3cccs3)C2=O)cc1
InChIInChI=1S/C14H9N3O2S/c15-8-9-3-5-10(6-4-9)17-13(18)12(16-14(17)19)11-2-1-7-20-11/h1-7,12H,(H,16,19)
InChIKeyWFDHTSSHMDJHCL-UHFFFAOYSA-N
XLogP2.42
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)benzonitrile?
The IUPAC name of 4-(2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)benzonitrile (CID 115285684) is 4-(2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)benzonitrile.
What is the SMILES notation for 4-(2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)benzonitrile?
The canonical SMILES for 4-(2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)benzonitrile is N#Cc1ccc(N2C(=O)NC(c3cccs3)C2=O)cc1.
What is the InChIKey of 4-(2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)benzonitrile?
The InChIKey is WFDHTSSHMDJHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O2S/c15-8-9-3-5-10(6-4-9)17-13(18)12(16-14(17)19)11-2-1-7-20-11/h1-7,12H,(H,16,19).
What are the key properties of 4-(2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)benzonitrile?
4-(2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)benzonitrile has a molecular weight of 283.31 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)benzonitrile is sourced from PubChem (CID 115285684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).